MolNFT v1 · #164608 · protein
Crystal structure of PI3KGAMMA with a dihydropurinone inhibitor (compound 4)
6T3B · Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic…: “Crystal structure of PI3KGAMMA with a dihydropurinone inhibitor (compound 4)”. X-ray diffraction, 1 ligand (M9T), 17 pockets (best druggability 0.82). MolNFT v1 #164608 on…
- PDB
- 6T3B
- Type
- protein
- Length
- 804 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- EC
- 2.7.1.153, 2.7.11.1
- UniProt
- P48736
- Ligands
- M9T
- Pockets
- 17 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (EC 2.7.1.153, 2.7.11.1) | protein | 804 | 45% helix, 18% strand | P48736 |
Ligands and binding sites
- M9T · 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1135 | 0.82 | 0.82 | 69 | empty |
| 2 | 297 | 0.69 | 0.83 | 30 | M9T |
| 3 | 359 | 0.64 | 0.79 | 28 | empty |
| 4 | 183 | 0.59 | 0.82 | 27 | empty |
| 5 | 76 | 0.54 | 0.86 | 18 | empty |
Compared structures
- 6T3B · Crystal structure of PI3Kgamma with a dihydropuri inhibitor (compound 4) · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P48736
- Elsewhere: RCSB PDB 6T3B · PDBe 6T3B · UniProt P48736
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